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ASINEX-ZINC00168779

 MMsINC code: MMs00083542
Type: Neutral
Formula: C12H15NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1ccccc1
InChI:   InChI=1/C12H15NO4S/c14-12(15)10-6-8-13(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=14.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -1.60314  SlogP: 1.1719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277392  Sterimol/B1: 2.65074  Sterimol/B2: 3.59409  Sterimol/B3: 3.88474
  Sterimol/B4: 6.31541  Sterimol/L: 11.6608 
 
 Surface and Volume Properties
  Accessible surface: 448.738  Positive charged surface: 263.02  Negative charged surface: 185.717  Volume: 236.375
  Hydrophobic surface: 301.111  Hydrophilic surface: 147.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00083543
ASINEX-ZINC00168779